(1R,3S)-3-{[1-(2,5-difluorophenyl)cyclopropyl]carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 680136
• 分子式: C16H17F2NO3
• 平均质量: 309.3078864
• 单一同位素质量: 309.11764985
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)[C@@H]2C[C@H](C(=O)O)CC2)CC1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)C(=O)O)NC1(CC1)c1cc(F)ccc1F
• InChI: InChI=1S/C16H17F2NO3/c17-11-3-4-13(18)12(8-11)16(5-6-16)19-14(20)9-1-2-10(7-9)15(21)22/h3-4,8-10H,1-2,5-7H2,(H,19,20)(H,21,22)/t9-,10+/m0/s1
• InChIKey: NRPUGIXDSVWDBF-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{[1-(2,5-difluorophenyl)cyclopropyl]carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-{[1-(2,5-difluorophenyl)cyclopropyl]carbamoyl}cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-({[1-(2,5-difluorophenyl)cyclopropyl]amino}carbonyl)cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9207015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8985218
• LogD (pH = 7.4): -0.71850634
• Log P: 2.484276
• 摩尔折射率: 74.3499 cm^3
• 极化性: 28.498022 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.26
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4